| Record Information |
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| HMDB Status | Not Available |
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| Creation Date | 2024-02-21 14:43:05 UTC |
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| Update Date | 2025-03-25 00:47:34 UTC |
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| HMDB ID | Not Available |
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| Metabolite Identification |
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| DeepMet ID | DMID02162625 |
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| Frequency | 0.5 |
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| Structure | |
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| Chemical Formula | C12H15NO10S |
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| Molecular Mass | 365.0417 |
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| SMILES | O=C(O)CC(NCC(O)c1ccc(O)c(OS(=O)(=O)O)c1)C(=O)O |
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| InChI Key | KGMYGUPQOQRNEN-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Kingdom | organic compounds |
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| Superclass | organic acids and derivatives |
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| Class | carboxylic acids and derivatives |
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| Subclass | amino acids, peptides, and analogues |
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| Direct Parent | aspartic acid and derivatives |
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| Geometric Descriptor | aromatic homomonocyclic compounds |
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| Alternative Parents | 1-hydroxy-2-unsubstituted benzenoidsalpha amino acidsamino acidsaromatic alcoholscarbonyl compoundscarboxylic acidsdialkylaminesdicarboxylic acids and derivativeshydrocarbon derivativesorganic oxidesorganopnictogen compoundsphenoxy compoundsphenylsulfatessecondary alcoholssulfuric acid monoesters |
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| Substituents | aromatic alcoholmonocyclic benzene moietysulfuric acid monoestercarbonyl groupcarboxylic acidamino acid1-hydroxy-2-unsubstituted benzenoidphenylsulfateorganic oxideorganonitrogen compoundalpha-amino acidorganopnictogen compoundarylsulfatealcoholsecondary aliphatic amineorganic sulfuric acid or derivativessecondary aminearomatic homomonocyclic compoundorganic oxygen compoundaspartic acid or derivativessecondary alcoholdicarboxylic acid or derivativessulfate-esterphenolhydrocarbon derivativebenzenoidorganic nitrogen compoundphenoxy compoundsulfuric acid esterorganooxygen compoundamine |
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